LAMMPS (8 Feb 2023)
Processor partition = 3
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
variable ibead uloop 32 pad
variable out_freq string 100
variable job_name string H2

units      real
atom_style full
pair_style table linear 10000

neighbor 2.0 bin
neigh_modify every 1 delay 0 check no

read_data H2.data
Reading data file ...
  orthogonal box = (0 0 0) to (19.71219 19.71219 19.71219)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  180 atoms
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     0 = max # of 1-2 neighbors
     0 = max # of 1-3 neighbors
     0 = max # of 1-4 neighbors
     1 = max # of special neighbors
  special bonds CPU = 0.000 seconds
  read_data CPU = 0.003 seconds

pair_coeff 1 * pair.table PAIR_H2
WARNING: 5852 of 18000 force values in table PAIR_H2 are inconsistent with -dE/dr.
WARNING:  Should only be flagged at inflection points (src/pair_table.cpp:466)

timestep        0.001

velocity all create 1.0 1985 rot yes dist gaussian

fix 1 all pimd/nvt method nmpimd fmass 1.0 temp 25.0 nhc 4

thermo_style    custom step temp pe etotal pzz f_1[1] f_1[2] f_1[3]
thermo_modify   colname f_1[1] espring colname f_1[2] T_ring colname f_1[3] virial
thermo          ${out_freq}
thermo          100

#dump dcd all dcd ${out_freq} ${job_name}_${ibead}.dcd

#restart ${out_freq} ${job_name}_${ibead}.restart1 ${job_name}_${ibead}.restart2

run 10000
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 11.55117
  ghost atom cutoff = 11.55117
  binsize = 5.775585, bins = 4 4 4
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair table, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.97 | 11.97 | 11.97 Mbytes
   Step          Temp          PotEng         TotEng          Pzz          espring         T_ring         virial    
         0   1             -50.292986     -49.759421      16.18218       0              0              4.331435e-14 
       100   0.99799183    -50.292972     -49.760479      16.176371      6.2763683e-07  15.879159     -0.0023935093 
       200   0.99208279    -50.292959     -49.763618      16.157336      2.500618e-06   15.785139     -0.0047805057 
       300   0.98260503    -50.292946     -49.768662      16.126279      5.5906177e-06  15.634338     -0.0071546335 
       400   0.97006821    -50.292934     -49.775339      16.085102      9.8548762e-06  15.434863     -0.0095106986 
       500   0.955104      -50.292922     -49.783311      16.036202      1.5241599e-05  15.196766     -0.011844212  
       600   0.93840578    -50.292908     -49.792208      15.982141      2.1695575e-05  14.931079     -0.014152859  
       700   0.92067359    -50.292894     -49.801655      15.925466      2.9163075e-05  14.64894      -0.016435757  
       800   0.90257158    -50.292879     -49.811298      15.868564      3.7595562e-05  14.360917     -0.018694156  
       900   0.88470062    -50.292862     -49.820817      15.813472      4.6952156e-05  14.07657      -0.020928907  
      1000   0.8675856     -50.292845     -49.829932      15.761951      5.7201072e-05  13.804251     -0.02314186   
      1100   0.85167476    -50.292826     -49.838402      15.715517      6.8320318e-05  13.551092     -0.025333843  
      1200   0.83734746    -50.292806     -49.846027      15.675218      8.0297954e-05  13.323129     -0.027508552  
      1300   0.8249274     -50.292785     -49.852632      15.642038      9.3132154e-05  13.125512     -0.0296698    
      1400   0.81469844    -50.292762     -49.858068      15.616792      0.00010683122  12.962757     -0.031821941  
      1500   0.80692178    -50.292739     -49.862194      15.600226      0.00012141373  12.839022     -0.033969494  
      1600   0.80185336    -50.292715     -49.864874      15.593117      0.0001369088   12.758378     -0.03611606   
      1700   0.79976156    -50.29269      -49.865965      15.596227      0.00015335664  12.725095     -0.038264652  
      1800   0.80094541    -50.292664     -49.865307      15.610404      0.00017080942  12.743931     -0.040416801  
      1900   0.80575383    -50.292637     -49.862715      15.636702      0.00018933238  12.820439     -0.042573524  
      2000   0.81460711    -50.292611     -49.857965      15.67644       0.00020900552  12.961304     -0.044736822  
      2100   0.82802133    -50.292583     -49.85078       15.731301      0.0002299256   13.174739     -0.046906382  
      2200   0.84663738    -50.292556     -49.84082       15.80341       0.00025220879  13.470941     -0.049081478  
      2300   0.87125571    -50.292527     -49.827656      15.895377      0.00027599404  13.862646     -0.051261652  
      2400   0.90287869    -50.292499     -49.810754      16.010541      0.00030144708  14.365803     -0.053443791  
      2500   0.94276179    -50.29247      -49.789446      16.15309       0.00032876555  15.000388     -0.055625674  
      2600   0.99247509    -50.292441     -49.762891      16.328426      0.00035818508  15.791381     -0.05780423   
      2700   1.0539754     -50.292412     -49.730048      16.543118      0.00038998665  16.76992      -0.059974442  
      2800   1.1296876     -50.292383     -49.689621      16.805367      0.00042450539  17.974586     -0.062128128  
      2900   1.2225906     -50.292352     -49.640021      17.125302      0.00046214072  19.452774     -0.064255792  
      3000   1.3362969     -50.292321     -49.57932       17.515126      0.000503368    21.261968     -0.066348705  
      3100   1.4751081     -50.292289     -49.505223      17.989435      0.0005487512   23.47061      -0.068394944  
      3200   1.6440125     -50.292255     -49.415068      18.56525       0.00059895625  26.158066     -0.070379528  
      3300   1.8485766     -50.292217     -49.305881      19.26156       0.00065476359  29.412908     -0.0722905    
      3400   2.0946636     -50.292172     -49.174533      20.098518      0.0007170785   33.328425     -0.070298499  
      3500   2.3878963     -50.292118     -49.01802       21.095116      0.00078693603  37.994084     -0.072718799  
      3600   2.7327825     -50.29205      -48.833933      22.267046      0.00086549715  43.481606     -0.071117313  
      3700   3.1314509     -50.291962     -48.621129      23.621508      0.00095403112  49.824863     -0.073902505  
      3800   3.5820285     -50.29185      -48.380605      25.151938      0.0010538788   56.994053     -0.082019029  
      3900   4.0768347     -50.291704     -48.116448      26.832847      0.0011663922   64.86697      -0.093365693  
      4000   4.6007622     -50.291519     -47.836714      28.612446      0.0012928467   73.203239     -0.10732489   
      4100   5.1304133     -50.29129      -47.553881      30.411364      0.0014343275   81.630577     -0.1197723    
      4200   5.6346502     -50.291011     -47.284558      32.123915      0.0015915962   89.653545     -0.13080997   
      4300   6.0770777     -50.290676     -47.04816       33.627475      0.0017649532   96.693059     -0.14165463   
      4400   6.4205234     -50.29029      -46.864523      34.796349      0.0019541156   102.15766     -0.15242678   
      4500   6.6328782     -50.28986      -46.750789      35.522716      0.0021581361   105.53646     -0.16280564   
      4600   6.692974      -50.289399     -46.718262      35.736356      0.0023753855   106.49265     -0.17244062   
      4700   6.5948627     -50.28892      -46.770133      35.418562      0.0026036121   104.93159     -0.18097864   
      4800   6.3491738     -50.288443     -46.900746      34.606797      0.0028400768   101.02241     -0.18808564   
      4900   5.981108      -50.287983     -47.096673      33.387033      0.0030817487   95.166073     -0.19348598   
      5000   5.5256727     -50.287549     -47.339243      31.878041      0.0033255323   87.919593     -0.19697013   
      5100   5.0215378     -50.287155     -47.607839      30.209726      0.0035684934   79.898246     -0.19841014   
      5200   4.5051017     -50.286803     -47.883038      28.504102      0.0038080527   71.681174     -0.19776394   
      5300   4.0060458     -50.286489     -48.149003      26.860164      0.0040421233   63.74064      -0.19507702   
      5400   3.5450327     -50.286205     -48.394699      25.34642       0.0042691817   56.405409     -0.17980245   
      5500   3.1335349     -50.28594      -48.613996      23.999815      0.0044882701   49.858022     -0.17499889   
      5600   2.7752591     -50.28568      -48.804899      22.832197      0.0046989433   44.157456     -0.1804676    
      5700   2.468384      -50.285415     -48.968371      21.836436      0.0049011768   39.274732     -0.17203381   
      5800   2.2078676     -50.285131     -49.10709       20.994608      0.0050952576   35.129626     -0.17967923   
      5900   1.9873283     -50.284819     -49.22445       20.285865      0.0052816779   31.620602     -0.18651596   
      6000   1.8003086     -50.284474     -49.323892      19.687668      0.0054610429   28.64491      -0.19262321   
      6100   1.640963      -50.284092     -49.408531      19.181029      0.0056340011   26.109545     -0.1982684    
      6200   1.50433       -50.283675     -49.481017      18.749125      0.0058011964   23.935562     -0.19911595   
      6300   1.3863531     -50.283219     -49.543509      18.379087      0.0059632392   22.058419     -0.20020649   
      6400   1.2837837     -50.28273      -49.597748      18.059898      0.0061206908   20.426426     -0.20439271   
      6500   1.1940433     -50.282206     -49.645106      17.783505      0.0062740588   18.998556     -0.19989782   
      6600   1.1150882     -50.281655     -49.686683      17.543117      0.0064237975   17.742293     -0.20427813   
      6700   1.0452925     -50.281076     -49.723345      17.333683      0.0065703119   16.631765     -0.20875566   
      6800   0.98335363    -50.28048      -49.755796      17.150648      0.0067139628   15.646249     -0.21165511   
      6900   0.92821916    -50.279858     -49.784593      16.991122      0.0068550735   14.768998     -0.21447191   
      7000   0.87903062    -50.279219     -49.810199      16.85215       0.0069939349   13.986354     -0.21690274   
      7100   0.83508106    -50.27857      -49.833         16.730809      0.0071308114   13.287068     -0.21879935   
      7200   0.79578318    -50.277905     -49.853302      16.625931      0.007265945    12.661795     -0.24086146   
      7300   0.76064516    -50.277227     -49.871373      16.535639      0.0073995599   12.10271      -0.24389998   
      7400   0.72925259    -50.27654      -49.887437      16.458538      0.0075318653   11.603219     -0.24724178   
      7500   0.70125479    -50.275848     -49.901683      16.39318       0.0076630586   11.157743     -0.24974257   
      7600   0.67635448    -50.275145     -49.914266      16.338958      0.0077933274   10.761551     -0.26938357   
      7700   0.65430014    -50.274434     -49.925322      16.294582      0.0079228516   10.410642     -0.27182741   
      7800   0.63488023    -50.273717     -49.934967      16.259573      0.0080518043   10.10165      -0.27327965   
      7900   0.61791898    -50.272993     -49.943293      16.233056      0.0081803536   9.8317776     -0.23270163   
      8000   0.60327334    -50.272261     -49.950375      16.214226      0.0083086629   9.5987492     -0.21174158   
      8100   0.59083054    -50.271521     -49.956274      16.203107      0.008436892    9.4007703     -0.20591477   
      8200   0.580506      -50.270774     -49.961036      16.198733      0.0085651973   9.2364955     -0.20633623   
      8300   0.57224102    -50.270016     -49.964688      16.201153      0.0086937323   9.1049904     -0.21200577   
      8400   0.56599941    -50.26925      -49.967252      16.209734      0.0088226478   9.0056795     -0.21499276   
      8500   0.56176264    -50.268474     -49.968737      16.224404      0.0089520921   8.9382678     -0.22565885   
      8600   0.55952259    -50.267687     -49.969145      16.244765      0.0090822109   8.9026261     -0.23453558   
      8700   0.55927158    -50.26689      -49.968482      16.270388      0.0092131476   8.8986323     -0.23126478   
      8800   0.56098987    -50.266078     -49.966754      16.301455      0.009345043    8.9259722     -0.23759225   
      8900   0.56463156    -50.265253     -49.963985      16.338219      0.0094780352   8.9839155     -0.25830691   
      9000   0.57011105    -50.264414     -49.960222      16.379852      0.0096122592   9.0711003     -0.24455142   
      9100   0.57729304    -50.263559     -49.955536      16.42695       0.0097478463   9.1853737     -0.25035816   
      9200   0.5859895     -50.262689     -49.950026      16.479216      0.0098849239   9.3237441     -0.2560083    
      9300   0.59596674    -50.261803     -49.943816      16.536984      0.010023615    9.482493      -0.26141076   
      9400   0.60696386    -50.2609       -49.937045      16.600194      0.010164037    9.6574694     -0.26654733   
      9500   0.61872142    -50.259982     -49.929854      16.669166      0.010306303    9.8445453     -0.2741745    
      9600   0.63101587    -50.259043     -49.922355      16.744325      0.010450522    10.040164     -0.27940426   
      9700   0.64369292    -50.258089     -49.914637      16.82549       0.010596798    10.24187      -0.28435931   
      9800   0.65669202    -50.257118     -49.906731      16.913131      0.010745233    10.4487       -0.28904477   
      9900   0.67005575    -50.256133     -49.898615      17.007446      0.01089593     10.661331     -0.29344272   
     10000   0.68392108    -50.25513      -49.890213      17.108905      0.011048996    10.881944     -0.29755711   
Loop time of 14.691 on 1 procs for 10000 steps with 180 atoms

Performance: 0.059 ns/day, 408.083 hours/ns, 680.690 timesteps/s, 122.524 katom-step/s
98.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.8325     | 2.8325     | 2.8325     |   0.0 | 19.28
Bond    | 0.0010203  | 0.0010203  | 0.0010203  |   0.0 |  0.01
Neigh   | 6.5808     | 6.5808     | 6.5808     |   0.0 | 44.80
Comm    | 0.55003    | 0.55003    | 0.55003    |   0.0 |  3.74
Output  | 0.0030145  | 0.0030145  | 0.0030145  |   0.0 |  0.02
Modify  | 4.6599     | 4.6599     | 4.6599     |   0.0 | 31.72
Other   |            | 0.06363    |            |       |  0.43

Nlocal:            180 ave         180 max         180 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1510 ave        1510 max        1510 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          13680 ave       13680 max       13680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 13680
Ave neighs/atom = 76
Ave special neighs/atom = 0
Neighbor list builds = 10000
Dangerous builds not checked
Total wall time: 0:00:14
